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Compare vibrational frequencies in CCCBDB for B2H6 (Diborane)

PBEPBE/6-311G**

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 2555 2532   2 Ag   2530  
2 Ag 2134 2115   27 Ag   2088  
3 Ag 1147 1137   -46 Ag   1183  
4 Ag 792 785   -5 Ag   790  
5 Au 827 819   -14 Au   833  
6 B1g 2633 2609   13 B1g   2596  
7 B1g 903 895   -20 B1g   915  
8 B1u 1987 1969   39 B1u   1930  
9 B1u 952 943   -30 B1u   973  
10 B2g 1833 1816   56 B2g   1760  
11 B2g 875 867   7 B2g   860  
12 B2u 2648 2624   15 B2u   2609  
13 B2u 865 857   -92 B2u   949  
14 B2u 301 298   -70 B2u   369  
15 B3g 940 932   -88 B3g   1020  
16 B3u 2543 2520   1 B3u   2520  
17 B3u 1660 1645   42 B3u   1603  
18 B3u 1141 1130   -42 B3u   1172  
The calculated vibrational frequencies were scaled by 0.9909

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.